Solid-Electrolyte Interphase Species Identified by Mass Spectrometry and Reaction Networks

A computational–experimental framework integrating quantum chemistry calculations, electrochemical reaction networks, and mass spectrometry data to identify species in lithium-ion battery solid-electrolyte interphases. The dataset was created by Mona Abdelgaid and published on figshare in April 2026. It is derived from a reaction network spanning over 10,000 species and 209 million reactions.

Use Cases

• Validate predicted novel SEI species based on distinct molecular and isotopic signatures from mass spectrometry.
• Analyze kinetically feasible elementary reaction mechanisms for SEI formation based on activation barriers below 1 eV.
• Model electrochemical reaction networks for SEI chemistry without imposing predefined mechanisms.
• Connect electrolyte composition to resulting SEI components based on the integrated computational–experimental framework.

Strengths

• Derived from the most comprehensive electrochemical reaction network to date, spanning over 10,000 species and 209 million reactions.
• Includes 28 novel SEI species predicted and confirmed through advanced mass spectral analysis.
• Reaction mechanisms are kinetically refined with activation barriers below 1 eV.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset size is 548.0 B, indicating a very limited scope, likely containing summary or metadata rather than raw experimental data.

Provenance

Source

figshare

Collection Method

Integrated high-throughput quantum chemistry calculations, data-driven electrochemical reaction networks, stochastic algorithms, and laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry (LDI-FTICR-MS).

Time Range

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Freshness

Last updated 2026-04-15 02:43:31; freshness should be verified.

Geography

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